[5-(2-bromoethyl)-2-pyridinyl] acetate

C9H10BrNO2 — CID 174760588

IUPAC[5-(2-bromoethyl)-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(CCBr)cn1
InChIInChI=1S/C9H10BrNO2/c1-7(12)13-9-3-2-8(4-5-10)6-11-9/h2-3,6H,4-5H2,1H3
InChIKeyYBLJXSZKPDSVSQ-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.94
Rot. Bonds3

About [5-(2-bromoethyl)-2-pyridinyl] acetate

[5-(2-bromoethyl)-2-pyridinyl] acetate (PubChem CID 174760588) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is [5-(2-bromoethyl)-2-pyridinyl] acetate.

Molecular Properties

Compound Name[5-(2-bromoethyl)-2-pyridinyl] acetate
PubChem CID174760588
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name[5-(2-bromoethyl)-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(CCBr)cn1
InChIInChI=1S/C9H10BrNO2/c1-7(12)13-9-3-2-8(4-5-10)6-11-9/h2-3,6H,4-5H2,1H3
InChIKeyYBLJXSZKPDSVSQ-UHFFFAOYSA-N
XLogP1.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [5-(2-bromoethyl)-2-pyridinyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-propyl-2-pyridinyl) propanoate
CID 146561214
(5-cyclopropyl-2-pyridinyl) acetate
CID 174713182
[5-(2-bromoethyl)-2-pyridinyl]carbamic acid
CID 174508330
1-(6-methoxy-3-pyridinyl)propan-2-one
CID 19760371
[5-(chloromethyl)-2-pyridinyl] ethyl carbonate
CID 68955424
[4-(2-bromoethyl)phenyl] 2-methoxyiminopropanoate
CID 173306210
methyl 4-[4-(2-bromoethyl)phenyl]butanoate
CID 174537803
2-ethoxy-5-propylpyridine
CID 57169031
1-[(6-methoxy-3-pyridinyl)methoxy]propan-2-one
CID 129259580
ethane;4-[6-[3-(methylamino)cyclobutyl]oxy-3-pyridinyl]butan-2-one;molecular hydrogen
CID 142409721
(6-bromo-5-ethyl-2-pyridinyl) acetate
CID 174767596
1-(2-bromoethyl)-4-(sulfinylamino)benzene
CID 71338309

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromoethyl)-2-pyridinyl] acetate?
The IUPAC name of [5-(2-bromoethyl)-2-pyridinyl] acetate (CID 174760588) is [5-(2-bromoethyl)-2-pyridinyl] acetate.
What is the SMILES notation for [5-(2-bromoethyl)-2-pyridinyl] acetate?
The canonical SMILES for [5-(2-bromoethyl)-2-pyridinyl] acetate is CC(=O)Oc1ccc(CCBr)cn1.
What is the InChIKey of [5-(2-bromoethyl)-2-pyridinyl] acetate?
The InChIKey is YBLJXSZKPDSVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-7(12)13-9-3-2-8(4-5-10)6-11-9/h2-3,6H,4-5H2,1H3.
What are the key properties of [5-(2-bromoethyl)-2-pyridinyl] acetate?
[5-(2-bromoethyl)-2-pyridinyl] acetate has a molecular weight of 244.09 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromoethyl)-2-pyridinyl] acetate is sourced from PubChem (CID 174760588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).